Sugi Predict

Sugi Predict / Compounds / SCHEMBL6416099

SCHEMBL6416099

SCHEMBL6416099

CN(Cc1ccccc1-c1ccccc1)C(=O)C=C(O)C(=O)O

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.43
▸ KMT2A Q03164 3/20 0.43
▸ MEN1 O00255 2/20 0.43
▸ SLC6A2 P23975 9/20 0.42
▸ SLC6A4 P31645 9/20 0.42
▸ SLC6A3 Q01959 6/20 0.42
▸ SMN1; SMN2 Q16637 2/20 0.40
▸ CYP2D6 P10635 4/20 0.39
▸ KCNH2 Q12809 2/20 0.39
▸ CHRNB2 P17787 1/20 0.39
▸ CHRNB4 P30926 1/20 0.39
▸ CHRNA3 P32297 1/20 0.39
▸ CHRNA4 P43681 1/20 0.39
▸ HDAC3 O15379 1/20 0.39
▸ HDAC4 P56524 1/20 0.39
▸ HDAC1 Q13547 1/20 0.39
▸ HDAC7 Q8WUI4 1/20 0.39
▸ HDAC2 Q92769 1/20 0.39
▸ HDAC10 Q969S8 1/20 0.39
▸ HDAC11 Q96DB2 1/20 0.39

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL6416097 1.00 ALDH1A1 (0.43) ALDH1A1KMT2AMEN1SLC6A2SLC6A4
SCHEMBL6417762 0.87 SLC6A2 (0.43) ALDH1A1KMT2AMEN1SLC6A2SLC6A4
SCHEMBL6417764 0.87 SLC6A2 (0.43) ALDH1A1KMT2AMEN1SLC6A2SLC6A4
SCHEMBL8751750 0.83 ALDH1A1 (0.55) ALDH1A1KMT2AMEN1SLC6A2SLC6A4
SCHEMBL6414043 0.81 MEN1 (0.46) ALDH1A1KMT2AMEN1SLC6A2SLC6A4
SCHEMBL6412451 0.81 ALDH1A1 (0.55) ALDH1A1KMT2AMEN1SLC6A2SLC6A3
SCHEMBL6416913 0.81 TSHR (0.43) ALDH1A1KMT2AMEN1SMN1; SMN2CYP2D6
SCHEMBL6414047 0.81 MEN1 (0.46) ALDH1A1KMT2AMEN1SLC6A2SLC6A4
SCHEMBL6412449 0.81 ALDH1A1 (0.55) ALDH1A1KMT2AMEN1SLC6A2SLC6A3
SCHEMBL6416918 0.81 TSHR (0.43) ALDH1A1KMT2AMEN1SMN1; SMN2CYP2D6

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050043370-A1 HIV integrase inhibitors WALKER MICHAEL A (US) 2005-02-24 — — US disclosed
US-6803378-B2 FOR THERAPY AND PROPHYLAXIS OF ACQUIRED IMMUNE DEFICIENCY SYNDROME (AIDS), OR ARC BRISTOL-MYERS SQUIBB COMPANY 2004-10-12 — — US disclosed
US-20030181490-A1 HIV integrase inhibitors WALKER MICHAEL A (US) 2003-09-25 — — US disclosed
EP-1322599-A2 HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2003-07-02 — — EP disclosed
US-20030027847-A1 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY 2003-02-06 — — US disclosed
WO-2001096283-A9 HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2002-10-17 — — WO disclosed
WO-2001096283-A2 HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2001-12-20 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050043370-A1 HIV integrase inhibitors AKR1C3, CBR3, CBR1 ALDH1A1 1020/4885KMT2A 1208/4885MEN1 4741/4885
US-20030181490-A1 HIV integrase inhibitors CBR1, CCR5, CCR1 ALDH1A1 239/4885KMT2A 1330/4885MEN1 4837/4885
US-20030027847-A1 HIV integrase inhibitors CBR1, CCR5, CCR1 ALDH1A1 239/4885KMT2A 1330/4885MEN1 4837/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.